Molecule

ID:11620

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-15-12-6-4-11(5-7-12)9-14-10-13-3-2-8-16-13/h2-8,14H,9-10H2,1H3
InChIKey
NXCLTNSLLMYDPB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNCc1ccco1
Isomeric Smiles
c1(CNCc2ccc(cc2)OC)ccco1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.08050875
LogD (pH = 7.4)
1.6264431
Log P
2.1586432
Molar Refractivity
62.7727
Polarizability
24.508001
Polar Surface Area
34.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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